CID 71430752

1-oxo-3,4-dihydro-2h-1lambda4-thiopyran-5-carboxylic acid

Structural Information

Molecular Formula
C6H8O3S
SMILES
C1CC(=CS(=O)C1)C(=O)O
InChI
InChI=1S/C6H8O3S/c7-6(8)5-2-1-3-10(9)4-5/h4H,1-3H2,(H,7,8)
InChIKey
LCZRJEBLZAGQDW-UHFFFAOYSA-N
Compound name
1-oxo-3,4-dihydro-2H-thiopyran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.01941 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.026686 128.7
[M+Na]+ 183.008628 136.0
[M-H]- 159.012134 131.2
[M+NH4]+ 178.053233 149.2
[M+K]+ 198.982568 134.1
[M+H-H2O]+ 143.016670 123.9
[M+HCOO]- 205.017611 144.6
[M+CH3COO]- 219.033261 170.6
[M+Na-2H]- 180.994076 131.0
[M]+ 160.01886142 127.7
[M]- 160.01995858 127.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.